ThAu2

传统材料 TRA 弹性数据 ELA

MP-ID: mp-1025 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

ThAu2

MP-ID

mp-1025

Elements

Sites

Density

15.2262

g/cm³

Volume

68.27

Å³

Cell a

4.7845

Cell b

4.7845

Cell c

3.4436

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
25.87	3.4436	5.6	(0,0,0,1)
33.85	2.6484	100.0	(1,0,-1,1)
37.60	2.3923	81.8	(2,-1,-1,0)
46.21	1.9647	7.2	(2,-1,-1,1)
51.48	1.7752	31.3	(2,0,-2,1)
53.20	1.7218	10.2	(0,0,0,2)
65.47	1.4256	10.3	(2,1,-3,1)
65.47	1.4256	20.5	(3,-1,-2,1)
66.96	1.3975	31.1	(2,-1,-1,2)
67.86	1.3812	10.0	(3,0,-3,0)
67.86	1.3812	5.0	(3,-3,0,0)
73.94	1.2819	1.2	(3,0,-3,1)
80.26	1.1961	6.4	(4,-2,-2,0)
80.26	1.1961	3.2	(2,-4,2,0)
88.36	1.1062	7.3	(1,0,-1,3)

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Energy Properties

Formation Energy/atom

-0.71921

eV/atom

Energy/atom

-5.37309

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-59.0036

eV/atom

Volume/atom

22.76

Å³

c/a Ratio

0.7197

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1666

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.002440

μB/Å³

Elastic Properties

K_VRH

107.422

GPa

G_VRH

37.338

GPa

Young's Modulus E

100.383

GPa

Poisson Ratio ν

0.344

Pugh Ratio K/G

2.877

Vickers Hardness Est.

1.828

GPa

Ductility

Brittle

Anisotropy

0.312

Lame λ

82.530

GPa

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.788

Family

Binary Alloy

Matrix Element

Au · 0.667

Elasticity Features

ELA

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3120

Homogeneous Poisson ν

0.3440

Debye Temperature

215.6

Sound Velocity

1,759.3

m/s

Homogeneity

0.3440

Related Tasks

Related computation task IDs (5)

aaadmjkf aaadrndy aaaegvzx aaaeulmv aaafwyhv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025

Reference Citation

The crystal structure and related material properties of ThAu2 were obtained from the Materials Project database (MP-ID: mp-1025, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_ThAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78449530
_cell_length_b   4.78449515
_cell_length_c   3.44357780
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999402
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThAu2
_chemical_formula_sum   'Th1 Au2'
_cell_volume   68.26731275
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Th  Th0  1  0.00000000  0.00000000  -0.00000000  1.0
  Au  Au1  1  0.33333300  0.66666700  0.50000000  1.0
  Au  Au2  1  0.66666700  0.33333300  0.50000000  1.0

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